Summary

IMPPAT Phytochemical identifier: IMPHY009080

Phytochemical name: 2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, methyl ester, (7S-(7R*,9S*))-

Synonymous chemical names:
vincadine

External chemical identifiers:
CID:12444819, ZINC:ZINC000085982299

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@]2(CC)CCCN(C2)CCc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1

InChIKey:
JFLTVMWSBAMWAW-UTKZUKDTSA-N

DeepSMILES:
COC=O)[C@@H]C[C@]CC))CCCNC6)CCcc%11[nH]cc5cccc6

Functional groups:
CN(C)C, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3

Scaffold Graph level:
C1CC2CCC3CC4CCCCC4C3CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Quebrachamine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 0.782

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Chemical structure download